4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile

C14H18F2N2 — CID 107933841

IUPAC4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
SMILESCCC(CC)C(C)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C14H18F2N2/c1-4-10(5-2)9(3)18-12-7-6-11(8-17)13(15)14(12)16/h6-7,9-10,18H,4-5H2,1-3H3
InChIKeyZOUZOZJQQJSCKW-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.07
Rot. Bonds5

About 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile

4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile (PubChem CID 107933841) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
PubChem CID107933841
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
SMILESCCC(CC)C(C)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C14H18F2N2/c1-4-10(5-2)9(3)18-12-7-6-11(8-17)13(15)14(12)16/h6-7,9-10,18H,4-5H2,1-3H3
InChIKeyZOUZOZJQQJSCKW-UHFFFAOYSA-N
XLogP4.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 107933888
2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile
CID 114017763
4-(2-ethoxypropylamino)-2,3-difluorobenzonitrile
CID 107934163
3-(4-cyano-2,3-difluoroanilino)butanamide
CID 107934186
2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107933491
4-(3-ethylpentan-2-ylamino)-2-methylbenzonitrile
CID 81279555
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
2,3-difluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 107933549
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
N-butan-2-yl-3-(4-cyano-2,3-difluoroanilino)propanamide
CID 107933660
2,3-difluoro-4-propan-2-ylbenzonitrile;propane
CID 156647917

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile (CID 107933841) is 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile is CCC(CC)C(C)Nc1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile?
The InChIKey is ZOUZOZJQQJSCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c1-4-10(5-2)9(3)18-12-7-6-11(8-17)13(15)14(12)16/h6-7,9-10,18H,4-5H2,1-3H3.
What are the key properties of 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile?
4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile has a molecular weight of 252.31 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).